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GC Frag
Annotation of metabolites from GC/APCI-QTOFMS profiles using an
in silico
generated compound database and MetFrag
Christoph Ruttkies, Nadine Strehmel, Dierk Scheel, Steffen Neumann
Supplementary material
:
derivatised_kegg_database.csv.zip
DerivatiseGzippedSdfFile.jar.zip
metabolite_likeness.zip
MetFragCommandLine-2.0.jar.zip
parameter_files.zip
peaklists.zip
results.zip
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CAMERA Annotation of LC/MS data
MetFusion
Critical Assessment of Alignment Procedures
centWave - Highly Sensitive Feature Detection For High Resolution LC/MS
Annotation of LC/ESI-MS Mass Signals
Database supported candidate search for Metabolite identification
Supervised Penalized Canonical Correlation Analysis
Beyond Profiling
Analyzing PSI/MSI controlled vocabularies according to ontology best practices
Nearline acquisition and processing of tandem-MS data
DebugIT
GC Frag
LipidFrag